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- ChemComp-ZGE: 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZGE
NameName: 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid
Synonyms: (2R,3R,4R)-3-acetamido-4-carbamimidamido-5-fluoranyl-2-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2H-pyran-6-carb

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Chemical information

Composition
Formula: C12H19FN4O7 / Number of atoms: 43 / Formula weight: 350.3 / Formal charge: 0
Others

3w09

Type: D-saccharide / PDB classification: ATOMS / Three letter code: ZGE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W09
History
Create componentOct 31, 2012
Initial releaseMay 1, 2013
Other modificationApr 12, 2020
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(C)NC1C(N/C(N)=N)C(F)=C(OC1C(O)C(CO)O)C(O)=O
CACTVS 3.385CC(=O)N[CH]1[CH](NC(N)=N)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)F
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)F)NC(=N)N

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](NC(N)=N)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)F
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\N[C@@H]1[C@H]([C@@H](OC(=C1F)C(=O)O)[C@@H]([C@@H](CO)O)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C12H19FN4O7/c1-3(19)16-7-6(17-12(14)15)5(13)9(11(22)23)24-10(7)8(21)4(20)2-18/h4,6-8,10,18,20-21H,2H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t4-,6+,7-,8-,10-/m1/s1

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InChIKey

InChI 1.03UCGICVWHWQNCDB-NSNFAWTCSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{R})-3-acetamido-4-carbamimidamido-5-fluoranyl-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-

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PDB entries

Showing all 1 items

PDB-3w09:
Influenza virus neuraminidase subtype N9 (TERN) complexed with 2,3-dif guanidino-neu5ac2en inhibitor

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